Postdoctoral Fellow (ref. PD/24/02) – Theoretical Computational Studies

IRB Barcelona seeks a talented Postdoctoral Fellow to join our structural bioinformatics team in the Molecular Modeling and Bioinformatics group (Structural Bioinformatics Program), under the framework of the “XNA-Hub” initiative, funded by the Instituto de Salud Carlos III witihin the project PMPTA23/00006.

The project pursues the creation of a platform to ease the development of therapies based on xeno-nucleic acids, and implies the use of molecular dynamics (MD) tools in a high-throughput (HT) regime and the development of automated tools for the parameterization of nucleic acids derivatives. The candidate will work in a wide consortium including companies and experimental groups and should be ready to interact with experimental biophysicists and molecular biologists.


We are looking for a candidate to work on theoretical computational studies of nucleic acids, involving programing new algorithms and scientific workflows, using all kinds of classical and quantum mechanics methods (MD, QM, QM/MM), and applying bio-statistics and artificial intelligence (AI) to obtain and refine new modified oligonucleotide parameters.


Must Have – Required:

Bachelor degree or higher in Chemistry, Physics, Mathematics, Computational Sciences, Bioinformatics, or similar.
PhD in Chemistry, Physics, Computational Sciences, Bioinformatics, Biotechnology, Biomedicine or similar.
Experience in computational Molecular Dynamics (MD) technique: simulations and analysis (AMBER, GROMACS, OpenMM) and visualization (VMD, PyMol), ideally on nucleic acids.
Experience in High Performance Computing infrastructures: workload managers (Slurm), remote connections (ssh), file transfer (scp, rsync).
Experience in shell and scripting languages (Bash, CSH, Perl, Python, R).
Excellent Linux OS skills.
Fluent English and good teamwork skills.

Desirable - Knowledge of the following technologies is advisable:

Experience in computational Quantum Mechanics (QM) technique: simulations and analysis (Gaussian, GAMESS).
Programming languages C, Fortran, Perl.
Environment Modules (HPC).
Experience in Version-control systems: Git (GitHub, GitLab).


Working conditions: Employed in compliance with Spanish legislation and regulations under a full-time contract. Employees receive the benefits of the Spanish Social Security system covering sickness, maternity/paternity leaves and injuries at work.

Estimated annual gross salary: Salary commensurate with experience and qualifications.

International environment: The opportunity to join a prestigious, diverse and inclusive international research institution and to become a member of an established research group.

The unique opportunity to work:
Within an international consortium that brings together the most prominent European researchers in the field of computational biology.
Closely with a High Performance Computing (HPC) centre as the Barcelona Supercomputing Centre (BSC), with one of the most powerful supercomputers in Europe (Marenostrum IV), and recently selected by EuroHPC to host one of the largest European supercomputers (Marenostrum V).
In multiple state-of-the-art platforms, such as Cloud infrastructures, Docker containers or HPC supercomputers.
In a multidisciplinary group which is currently involved in several National and European projects related to computational biology.

Benefits: Continuous training in a high-quality environment with unique professional career opportunities.